N-(4-ethoxyphenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase编号: 203058
• 分子式: C30H28N4O5
• 平均质量: 524.56712
• 单一同位素质量: 524.20597002
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(cc3)OCC)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C30H28N4O5/c1-4-39-21-11-7-19(8-12-21)31-27(35)18-5-9-20(10-6-18)34-28(36)30(2)26-23(15-16-33(30)29(34)37)24-17-22(38-3)13-14-25(24)32-26/h5-14,17,32H,4,15-16H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: ZDSPRGNZBZWPGQ-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxyphenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC传统名: N-(4-ethoxyphenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

登记号

• PubChem SID: 164258968
• PubChem CID: 16400509

理论计算性质

• Acid pKa: 11.807421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.216287
• LogD (pH = 7.4): 4.216271
• Log P: 4.216287
• 摩尔折射率: 147.1704 cm^3
• 极化性: 56.589146 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds